tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate

C24H26F2N2O9 — CID 176952462

IUPACtert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(OC(F)F)cc2)[C@@H]1OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26F2N2O9/c1-24(2,3)37-23(30)35-19-13-27-18(12-14-4-8-16(9-5-14)33-21(25)26)20(19)36-22(29)34-17-10-6-15(7-11-17)28(31)32/h4-11,18-21,27H,12-13H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyLAIFHNOCKPNYEX-AABGKKOBSA-N
MW524.47 g/mol
LogP4.61
Rot. Bonds8

About tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate

tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate (PubChem CID 176952462) has the molecular formula C24H26F2N2O9 and a molecular weight of 524.47 g/mol. Its IUPAC name is tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate
PubChem CID176952462
Molecular FormulaC24H26F2N2O9
Molecular Weight524.47 g/mol
Exact Mass524.16
IUPAC Nametert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(OC(F)F)cc2)[C@@H]1OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26F2N2O9/c1-24(2,3)37-23(30)35-19-13-27-18(12-14-4-8-16(9-5-14)33-21(25)26)20(19)36-22(29)34-17-10-6-15(7-11-17)28(31)32/h4-11,18-21,27H,12-13H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyLAIFHNOCKPNYEX-AABGKKOBSA-N
XLogP4.61
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate
CID 176953045
tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate
CID 176952264
tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate
CID 176952989
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate
CID 176953023
tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate
CID 23370017
[(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
CID 176952226
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate
CID 176952140
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate?
The IUPAC name of tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate (CID 176952462) is tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate is CC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(OC(F)F)cc2)[C@@H]1OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate?
The InChIKey is LAIFHNOCKPNYEX-AABGKKOBSA-N. The full InChI is InChI=1S/C24H26F2N2O9/c1-24(2,3)37-23(30)35-19-13-27-18(12-14-4-8-16(9-5-14)33-21(25)26)20(19)36-22(29)34-17-10-6-15(7-11-17)28(31)32/h4-11,18-21,27H,12-13H2,1-3H3/t18-,19+,20+/m1/s1.
What are the key properties of tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate?
tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate has a molecular weight of 524.47 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate is sourced from PubChem (CID 176952462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).